HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Cc (9) | 11.851 | 23.738 | 13.562 | 90.00 | 111.32 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.011 | 23.126 | 13.024 | 90.00 | 112.97 | 90.00 | -2337.322 eV | 2.87% | Download CIF |
| MACE-OFF Best | Cc (9) | 11.518 | 23.701 | 13.671 | 90.00 | 110.45 | 90.00 | -350631.053 kJ/mol | 0.71% | Download CIF |
| UMA | Cc (9) | 12.249 | 23.742 | 13.739 | 90.00 | 110.73 | 90.00 | -2329.395 eV | 0.83% | Download CIF |
| GAFF+MACE | Cc (9) | 13.026 | 23.402 | 12.975 | 90.00 | 114.15 | 90.00 | -2337.319 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.433 | 23.602 | 13.690 | 90.00 | 109.59 | 90.00 | -350631.304 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Cc (9) | 12.288 | 23.619 | 13.662 | 90.00 | 109.66 | 90.00 | -2329.184 eV | 0.97% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.